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Theoretical and Computational Chemistry

Working Paper

High-resolution tuning of non-natural and cyclic peptide folding landscapes against NMR measurements using Markov models and Bayesian Inference of Conformational Populations

Thi Dung Nguyen, Robert M. Raddi, Vincent Voelz

Version 1 posted 24 December 2024

91

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Theoretical and Computational Chemistry

Working Paper

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Matthew Hurley, Justin Northrup, Yunhui Ge, Christian Schafmeister, Vincent Voelz

Version 1 posted 18 January 2021

397

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Estimation of Binding Rates and Affinities from Multiensemble Markov Models and Ligand Decoupling

Yunhui Ge, Vincent Voelz

Version 1 posted 04 June 2021

413

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Theoretical and Computational Chemistry

Working Paper

Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2

Yunhui Ge, Si Zhang, Mate Erdelyi, Vincent Voelz

Version 3 posted 20 April 2021

615

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Theoretical and Computational Chemistry

Working Paper

Expanded Ensemble Methods Can Be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

Si Zhang, David Hahn, Michael R. Shirts, Vincent Voelz

Version 1 posted 26 May 2021

451

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Organic Chemistry

Working Paper

Metal-Binding Q-Proline Macrocycles

Justin Northrup, Jesse Wiener, Matthew Hurley, Chun-Feng David Hou, Taylor Keller, Richard Baxter, Michael J. Zdilla, Vincent Voelz, Christian Schafmeister

Version 1 posted 12 January 2021

354

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Theoretical and Computational Chemistry

Working Paper

Stacking Gaussian Processes to Improve pKa Predictions in the SAMPL7 Challenge

Robert Raddi, Vincent Voelz

Version 1 posted 24 May 2021

412

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Theoretical and Computational Chemistry

Working Paper

BICePs v2.0: Software for Ensemble Reweighting using Bayesian Inference of Conformational Populations

Robert Raddi, Yunhui Ge, Vincent Voelz

Version 1 posted 17 October 2022

183

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Theoretical and Computational Chemistry

Working Paper

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge

Matthew F. D. Hurley, Robert M. Raddi, Jason G. Pattis, Vincent Voelz

Version 1 posted 15 June 2023

232

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Theoretical and Computational Chemistry

Working Paper

Improved Estimates of Folding Stabilities and Kinetics with Multiensemble Markov Models

Si Zhang, Yunhui Ge, Vincent Voelz

Version 1 posted 20 February 2024

207

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15 results in Vincent A Voelz in Authors: Vincent A Voelz

High-resolution tuning of non-natural and cyclic peptide folding landscapes against NMR measurements using Markov models and Bayesian Inference of Conformational Populations

Metal Cation-Binding Mechanisms of Q-Proline Peptoid Macrocycles in Solution

Estimation of Binding Rates and Affinities from Multiensemble Markov Models and Ligand Decoupling

Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2

Expanded Ensemble Methods Can Be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

Metal-Binding Q-Proline Macrocycles

Stacking Gaussian Processes to Improve pKa Predictions in the SAMPL7 Challenge

BICePs v2.0: Software for Ensemble Reweighting using Bayesian Inference of Conformational Populations

Expanded ensemble predictions of absolute binding free energies in the SAMPL9 host--guest challenge

Improved Estimates of Folding Stabilities and Kinetics with Multiensemble Markov Models

15 results in Authors: Vincent A Voelz